(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H18O4 — CID 68584030

IUPAC(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)Oc1ccc(OC(=O)C2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C20H18O4/c1-12(21)23-18-8-9-19(16-5-3-2-4-15(16)18)24-20(22)17-11-13-6-7-14(17)10-13/h2-9,13-14,17H,10-11H2,1H3
InChIKeyBKWZVHLUNUQSLN-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.88
Rot. Bonds3

About (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 68584030) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID68584030
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)Oc1ccc(OC(=O)C2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C20H18O4/c1-12(21)23-18-8-9-19(16-5-3-2-4-15(16)18)24-20(22)17-11-13-6-7-14(17)10-13/h2-9,13-14,17H,10-11H2,1H3
InChIKeyBKWZVHLUNUQSLN-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
CID 68584443
[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate
CID 68583631
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
(2,3,4,5,6-pentafluorophenyl) (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53260987
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
furan-2-yl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100808985
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
[4-(4-fluorophenyl)phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121414335
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 68584030) is (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)Oc1ccc(OC(=O)C2CC3C=CC2C3)c2ccccc12.
What is the InChIKey of (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BKWZVHLUNUQSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-12(21)23-18-8-9-19(16-5-3-2-4-15(16)18)24-20(22)17-11-13-6-7-14(17)10-13/h2-9,13-14,17H,10-11H2,1H3.
What are the key properties of (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 68584030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).